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تسجيل مستخدم جديدTheoretical study of ternary silver fluorides AgMF4 (M = Co, Ni, Cu) formation at pressures up to 20 GPa
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Only several compounds bearing Ag(II) cation and other transition metal cation have been known. Herein, we predict stability and crystal structures of hypothetical ternary silver(II) fluorides with copper, nickel and cobalt in 1:1 stoichiometry at pressure range from 0 GPa up to 20 GPa within the frame of Density Functional Theory. Calculations show that AgCoF4 could be synthesized already at ambient conditions but this compound would host diamagnetic Ag(I) and high-spin Co(III). However, at increased pressure ternary fluorides of Ag(II) featuring Cu and Ni could be synthesized, in the pressure windows of 7-14 and 8-15 GPa, respectively. All title compounds would be semiconducting and magnetically ordered.
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Magnetic properties of silver(II) compounds have been of interest in recent years. In covalent compounds, the main mechanism of interaction between paramagnetic sites is the superexchange via the connecting ligand. To date, little is known of magneti
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